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ID: ALA2315999
Max Phase: Preclinical
Molecular Formula: C27H35N3O6
Molecular Weight: 497.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@H](C)[C@H](OCc1ccccc1)[C@H]1[C@H]([N+](=O)[O-])[C@H](c2ccccc2)N[C@]1(C)C(=O)NCCC(=O)O
Standard InChI: InChI=1S/C27H35N3O6/c1-4-18(2)25(36-17-19-11-7-5-8-12-19)22-24(30(34)35)23(20-13-9-6-10-14-20)29-27(22,3)26(33)28-16-15-21(31)32/h5-14,18,22-25,29H,4,15-17H2,1-3H3,(H,28,33)(H,31,32)/t18-,22+,23-,24-,25-,27-/m0/s1
Standard InChI Key: WSUFYWDDGAKRPT-NVQOMKKLSA-N
Associated Targets(Human)
Leukocyte adhesion glycoprotein LFA-1 alpha 170 Activities
Associated Targets(non-human)
Integrin alpha-L 31 Activities
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B16 5829 Activities
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CT26 928 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 497.59 | Molecular Weight (Monoisotopic): 497.2526 | AlogP: 3.57 | #Rotatable Bonds: 12 |
| Polar Surface Area: 130.80 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.53 | CX Basic pKa: 7.06 | CX LogP: 1.61 | CX LogD: 1.13 |
| Aromatic Rings: 2 | Heavy Atoms: 36 | QED Weighted: 0.30 | Np Likeness Score: -0.11 |
References
| 1. San Sebastián E, Zimmerman T, Zubia A, Vara Y, Martin E, Sirockin F, Dejaegere A, Stote RH, Lopez X, Pantoja-Uceda D, Valcárcel M, Mendoza L, Vidal-Vanaclocha F, Cossío FP, Blanco FJ.. (2013) Design, synthesis, and functional evaluation of leukocyte function associated antigen-1 antagonists in early and late stages of cancer development., 56 (3): [PMID:23339734] [10.1021/jm3016848] |
Source
Source(1):